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DOE OSTI2020

Materials Data on La8Cu3O16 by Materials Project

La8Cu3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.83 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the eighth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Bi3 by Materials Project

La5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of La–Bi bond distances ranging from 3.30–3.57 Å. Bi is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPRh by Materials Project

LaRhP is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Rh and six equivalent P atoms to form a mixture of edge and face-sharing LaP6Rh6 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.18 Å) La–Rh bond lengths. There are four shorter (3.15 Å) and two longer (3.22 Å) La–P bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Rh–P bond lengths are 2.40 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Rh–P bond lengths are 2.40 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. There are two shorter (3.16 Å) and four longer (3.18 Å) Rh–La bond lengths. All Rh–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to six equivalent La and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LaN5O17 by Materials Project

Cs2LaN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded to eight O atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent CsO8 hexagonal bipyramids, an edgeedge with one LaO12 cuboctahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.06–3.38 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent CsO8 hexagonal bipyramids and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of La–O bond distances ranging from 2.60–2.77 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Si2BO13 by Materials Project

La5Si2BO13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.92 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.34–2.72 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.69 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.69 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the sixth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There is one shorter (1.51 Å) and three longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one LaO7 pentagonal bipyramid. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY3(MnSi)4 by Materials Project

LaY3(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.84 Å. All La–Mn bond lengths are 3.24 Å. There are four shorter (3.04 Å) and one longer (3.51 Å) La–Si bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.07 Å. There are four shorter (2.94 Å) and one longer (3.35 Å) Y–Si bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.03 Å. All Y–Si bond lengths are 2.94 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.05 Å. There are four shorter (2.94 Å) and one longer (3.36 Å) Y–Si bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent La, two equivalent Y, and four Si atoms to form a mixture of distorted edge and face-sharing MnLa2Y2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to four Y and four Si atoms to form a mixture of distorted edge and face-sharing MnY4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4FeS7 by Materials Project

La4FeS7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one FeS6 octahedra, an edgeedge with one LaS7 pentagonal bipyramid, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of La–S bond distances ranging from 2.75–3.23 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.76–3.15 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.76–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.76–3.18 Å. In the fifth La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one FeS6 octahedra, an edgeedge with one LaS7 pentagonal bipyramid, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of La–S bond distances ranging from 2.76–3.16 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.75–3.29 Å. In the seventh La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.69–2.74 Å. In the eighth La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.69–2.74 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one LaS7 pentagonal bipyramid, faces with two equivalent FeS6 octahedra, and a faceface with one LaS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.36–3.11 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one LaS7 pentagonal bipyramid, faces with two equivalent FeS6 octahedra, and a faceface with one LaS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.37–3.07 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms. In the fourteenth S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ir by Materials Project

La3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3Ir sheets oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.94 Å) and one longer (2.99 Å) La–Ir bond lengths. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.90 Å) and one longer (3.05 Å) La–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgAl3 by Materials Project

MgLa2Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent La and six equivalent Al atoms to form distorted MgLa6Al6 cuboctahedra that share corners with six equivalent MgLa6Al6 cuboctahedra, corners with twelve equivalent AlLa6Mg2Al4 cuboctahedra, edges with six equivalent MgLa6Al6 cuboctahedra, and faces with eighteen equivalent AlLa6Mg2Al4 cuboctahedra. All Mg–La bond lengths are 3.46 Å. All Mg–Al bond lengths are 2.91 Å. La is bonded in a 12-coordinate geometry to three equivalent Mg, four equivalent La, and nine equivalent Al atoms. There are one shorter (3.40 Å) and three longer (3.65 Å) La–La bond lengths. There are six shorter (3.40 Å) and three longer (3.46 Å) La–Al bond lengths. Al is bonded to two equivalent Mg, six equivalent La, and four equivalent Al atoms to form AlLa6Mg2Al4 cuboctahedra that share corners with four equivalent MgLa6Al6 cuboctahedra, corners with fourteen equivalent AlLa6Mg2Al4 cuboctahedra, edges with six equivalent AlLa6Mg2Al4 cuboctahedra, faces with six equivalent MgLa6Al6 cuboctahedra, and faces with twelve equivalent AlLa6Mg2Al4 cuboctahedra. All Al–Al bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nd(GaO3)3 by Materials Project

NdLa2(GaO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.73 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGe by Materials Project

LaGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. There are four shorter (3.17 Å) and four longer (3.33 Å) La–Ge bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are four shorter (3.18 Å) and two longer (3.21 Å) La–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to seven La and two equivalent Ge atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LaN5O17 by Materials Project

K2LaN5O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.27 Å. La is bonded in a distorted q6 geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.66–2.76 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one La, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one La, and one N atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one La, and one N atom. In the ninth O site, O is bonded in a water-like geometry to one K and one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti5(S6O)2 by Materials Project

La4Ti5(S6O)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.93–3.17 Å. The La–O bond length is 2.48 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.91–3.20 Å. The La–O bond length is 2.50 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.90–3.14 Å. The La–O bond length is 2.47 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.91–3.20 Å. The La–O bond length is 2.50 Å. There are ten inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to four S2- and two O2- atoms to form distorted TiS4O2 octahedra that share corners with two equivalent TiS6 octahedra, an edgeedge with one TiS6 octahedra, and a faceface with one TiS4O2 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.39 Å) and two longer (2.59 Å) Ti–S bond lengths. Both Ti–O bond lengths are 1.98 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded in a 6-coordinate geometry to four S2- and two O2- atoms. There are two shorter (2.34 Å) and two longer (2.68 Å) Ti–S bond lengths. Both Ti–O bond lengths are 1.97 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to four S2- and two O2- atoms to form distorted TiS4O2 octahedra that share corners with four TiS6 octahedra, an edgeedge with one TiS6 octahedra, and a faceface with one TiS4O2 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are two shorter (2.37 Å) and two longer (2.60 Å) Ti–S bond lengths. There is one shorter (1.97 Å) and one longer (1.99 Å) Ti–O bond length. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded in a 6-coordinate geometry to four S2- and two O2- atoms. There are two shorter (2.34 Å) and two longer (2.67 Å) Ti–S bond lengths. Both Ti–O bond lengths are 1.97 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.50 Å. In the sixth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent TiS6 octahedra and an edgeedge with one TiS4O2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the seventh Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Ti–S bond distances ranging from 2.32–2.87 Å. In the eighth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four TiS4O2 octahedra and an edgeedge with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–S bond distances ranging from 2.26–2.68 Å. In the ninth Ti+3.20+ site, Ti+3.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ti–S bond distances ranging from 2.45–2.85 Å. In the tenth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six TiS4O2 octahedra and an edgeedge with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Ti–S bond distances ranging from 2.41–2.87 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Ti+3.20+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.20+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one Ti+3.20+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ti+3.20+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ti+3.20+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one Ti+3.20+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Ti+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Ti+3.20+ atoms. In the twelfth S2- site, S2- is bonded to four La3+ and two Ti+3.20+ atoms to form distorted SLa4Ti2 pentagonal pyramids that share corners with four OLa2Ti2 tetrahedra, a cornercorner with one SLa2Ti2 trigonal pyramid, faces with two equivalent SLa4Ti square pyramids, and a faceface with one SLa2Ti2 trigonal pyramid. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Ti+3.20+ atoms. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ti+3.20+ atom to form distorted SLa4Ti square pyramids that share a cornercorner with one SLa4Ti square pyramid, corners with four OLa2Ti2 tetrahedra, corners with two SLa2Ti2 trigonal pyramids, and a faceface with one SLa4Ti2 pentagonal pyramid. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Ti+3.20+ atoms. In the sixteenth S2- site, S2- is bonded to two equivalent La3+ and two Ti+3.20+ atoms to form SLa2Ti2 trigonal pyramids that share a cornercorner with one SLa4Ti2 pentagonal pyramid, corners with two equivalent SLa4Ti square pyramids, corners with two equivalent OLa2Ti2 tetrahedra, and an edgeedge with one SLa2Ti2 trigonal pyramid. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ti+3.20+ atom. In the eighteenth S2- site, S2- is bonded to two equivalent La3+ and two Ti+3.20+ atoms to form distorted SLa2Ti2 trigonal pyramids that share corners with two equivalent SLa4Ti square pyramids, corners with two equivalent OLa2Ti2 tetrahedra, an edgeedge with one SLa2Ti2 trigonal pyramid, and a faceface with one SLa4Ti2 pentagonal pyramid. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.20+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with two equivalent SLa4Ti square pyramids and corners with two OLa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.20+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with two equivalent SLa4Ti2 pentagonal pyramids, corners with two equivalent SLa4Ti square pyramids, corners with two OLa2Ti2 tetrahedra, and corners with two equivalent SLa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.20+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with two equivalent SLa4Ti square pyramids, corners with two OLa2Ti2 tetrahedra, and corners with two equivalent SLa2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.20+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with two equivalent SLa4Ti2 pentagonal pyramids, corners with two equivalent SLa4Ti square pyramids, and corners with two OLa2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlCuNi3 by Materials Project

LaNi3CuAl crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to ten Ni, four equivalent Cu, and four equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.27 Å. All La–Cu bond lengths are 3.23 Å. All La–Al bond lengths are 3.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Ni, two equivalent Cu, and two equivalent Al atoms. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Cu bond lengths are 2.54 Å. Both Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four equivalent La, four equivalent Ni, two equivalent Cu, and two equivalent Al atoms to form distorted NiLa4Al2Cu2Ni4 cuboctahedra that share corners with four equivalent CuLa4Al2Ni6 cuboctahedra, corners with eight equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with two equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with four equivalent CuLa4Al2Ni6 cuboctahedra, faces with two equivalent NiLa4Al2Cu2Ni4 cuboctahedra, and faces with four equivalent CuLa4Al2Ni6 cuboctahedra. Both Ni–Cu bond lengths are 2.59 Å. Both Ni–Al bond lengths are 2.51 Å. Cu is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted CuLa4Al2Ni6 cuboctahedra that share corners with four equivalent NiLa4Al2Cu2Ni4 cuboctahedra, corners with eight equivalent CuLa4Al2Ni6 cuboctahedra, edges with two equivalent CuLa4Al2Ni6 cuboctahedra, edges with four equivalent NiLa4Al2Cu2Ni4 cuboctahedra, faces with two equivalent CuLa4Al2Ni6 cuboctahedra, and faces with four equivalent NiLa4Al2Cu2Ni4 cuboctahedra. Both Cu–Al bond lengths are 2.56 Å. Al is bonded in a 12-coordinate geometry to four equivalent La, six Ni, and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3 by Materials Project

La5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of La–Pb bond distances ranging from 3.30–3.76 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mn(SeO)2 by Materials Project

La2Mn(SeO)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.28 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.35–2.39 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.25–3.51 Å. There are a spread of La–O bond distances ranging from 2.39–2.47 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.53 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 trigonal pyramids. There are a spread of Mn–Se bond distances ranging from 2.59–2.69 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–3.03 Å. Both Mn–O bond lengths are 2.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to four La3+ and three Mn2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg2 by Materials Project

Mg2La crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.55 Å. There are two shorter (3.48 Å) and one longer (3.65 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent La atoms. There are one shorter (3.10 Å) and two longer (3.43 Å) Mg–Mg bond lengths. There are two shorter (3.43 Å) and two longer (3.58 Å) Mg–La bond lengths. La is bonded to seven Mg and five equivalent La atoms to form a mixture of face, edge, and corner-sharing LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.39–3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4FeAs4Ru3O4 by Materials Project

La4Ru3FeAs4O4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.53 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Ru2+, and two equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Ru2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗